3-Chloro-4-hydroxyphenylacetamide
| Internal ID | 71735b8f-3468-4025-af14-7f1a573e880c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | 2-(3-chloro-4-hydroxyphenyl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8ClNO2/c9-6-3-5(4-8(10)12)1-2-7(6)11/h1-3,11H,4H2,(H2,10,12) |
| InChI Key | ORFVLZDPZCEXSD-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C8H8ClNO2 |
| Molecular Weight | 185.61 g/mol |
| Exact Mass | 185.0243562 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL592140 |
| 3-chloro-4-hydroxyphenylacetamide |
| MEGxm0_000090 |
| SCHEMBL5678648 |
| ACon1_000315 |
| ORFVLZDPZCEXSD-UHFFFAOYSA-N |
| BDBM50339589 |
| 2-(3-chloro-4-hydroxy-phenyl)acetamide |
| NCGC00180679-01 |
| 2-(3-chloro-4-hydroxy-phenyl)-acetamide |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8739 | 87.39% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7683 | 76.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9556 | 95.56% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9101 | 91.01% |
| P-glycoprotein inhibitior | - | 0.9906 | 99.06% |
| P-glycoprotein substrate | - | 0.9842 | 98.42% |
| CYP3A4 substrate | - | 0.6511 | 65.11% |
| CYP2C9 substrate | - | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.7968 | 79.68% |
| CYP3A4 inhibition | - | 0.5425 | 54.25% |
| CYP2C9 inhibition | - | 0.6174 | 61.74% |
| CYP2C19 inhibition | - | 0.6176 | 61.76% |
| CYP2D6 inhibition | - | 0.7948 | 79.48% |
| CYP1A2 inhibition | + | 0.6705 | 67.05% |
| CYP2C8 inhibition | - | 0.8230 | 82.30% |
| CYP inhibitory promiscuity | - | 0.6291 | 62.91% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.5840 | 58.40% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.8399 | 83.99% |
| Skin irritation | - | 0.6997 | 69.97% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8259 | 82.59% |
| Micronuclear | + | 0.5044 | 50.44% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5166 | 51.66% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | III | 0.7521 | 75.21% |
| Estrogen receptor binding | - | 0.7467 | 74.67% |
| Androgen receptor binding | - | 0.4847 | 48.47% |
| Thyroid receptor binding | - | 0.5907 | 59.07% |
| Glucocorticoid receptor binding | - | 0.5284 | 52.84% |
| Aromatase binding | - | 0.7414 | 74.14% |
| PPAR gamma | + | 0.6957 | 69.57% |
| Honey bee toxicity | - | 0.9713 | 97.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5351 | 53.51% |
| Fish aquatic toxicity | - | 0.6114 | 61.14% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.61% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.32% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.86% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.96% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.93% | 92.29% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.25% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.22% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.46% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.75% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.40% | 83.82% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.08% | 97.88% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.44% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15038375 |
| LOTUS | LTS0231304 |
| wikiData | Q104193662 |